ID: ALA5199546

Max Phase: Preclinical

Molecular Formula: C33H37N11O4

Molecular Weight: 651.73

Representations

Canonical SMILES:  Nc1nc(NCCNC(=O)CCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1-c1ccc(-c2ccccc2)nn1

Standard InChI:  InChI=1S/C33H37N11O4/c34-32-39-33(42-44(32)27-15-13-24(40-41-27)21-8-3-1-4-9-21)37-19-18-36-28(45)12-5-2-6-17-35-25-11-7-10-22-23(25)20-43(31(22)48)26-14-16-29(46)38-30(26)47/h1,3-4,7-11,13,15,26,35H,2,5-6,12,14,16-20H2,(H,36,45)(H,38,46,47)(H3,34,37,39,42)

Standard InChI Key:  XPUQCHODVKLTMP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 651.73

Molecular Weight (Monoisotopic): 651.3030

AlogP: 2.27

#Rotatable Bonds: 14

Polar Surface Area: 202.15

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.61

CX Basic pKa: 3.15

CX LogP: 1.54

CX LogD: 1.54

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.10

Np Likeness Score: -0.96

References

1. Shi W, Feng Z, Chi F, Zhou J, Qiu Q, Jiang Y, Chen S, Zhong Y, Jia H, Huang W, Qian H..  (2022)  Structure-based discovery of receptor tyrosine kinase AXL degraders with excellent anti-tumor activity by selectively degrading AXL and inducing methuosis.,  234  [PMID:35279611] [10.1016/j.ejmech.2022.114253]

Source

Source(1):

• Scientific Literature